| SpectraBase Compound ID | BHNBeklMqFf |
|---|---|
| InChI | InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+/m0/s1 |
| InChIKey | QGKBSGBYSPTPKJ-XOKGDUDISA-N |
| Mol Weight | 1331.4 g/mol |
| Molecular Formula | C56H98O35 |
| Exact Mass | 1330.588865 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3uAbgAJzHUY |
|---|---|
| Name | HEPTAKIS-(2,6-DI-O-METHYL)-BETA-CYCLODEXTRIN;DIMEB |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C56H98O35 |
| InChI | InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+/m0/s1 |
| InChIKey | QGKBSGBYSPTPKJ-XOKGDUDISA-N |
| Literature Reference Author | E.T.DIAZ,C.K.JANKOWSKI,C.HOCQUELET,F.P.DELRIO,H.BARRIOS |
| Literature Reference Citation | CAN.J.CHEM.,86,726(2008) |
| Literature Reference DOI | 10.1139/v08-063 |
| Molecular Weight | 1331.373 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWMZ46108 |